N-[[2-(1,3-benzothiazol-2-yl)-4-bromanyl-phenyl]carbamothioyl]-4-butoxy-benzamide

Systemtic Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromanyl-phenyl]carbamothioyl]-4-butoxy-benzamide Openeye Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromo-phenyl]carbamothioyl]-4-butoxy-benzamide CAS Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromoanilino]-sulfanylidenemethyl]-4-butoxybenzamide IUPAC Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-butoxybenzamide Traditional Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromo-phenyl]thiocarbamoyl]-4-butoxy-benzamide Formula: C25H22BrN3O2S2 MolecularWeight: 540.49508

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)Br)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)Br)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C25H22BrN3O2S2/c1-2-3-14-31-18-11-8-16(9-12-18)23(30)29-25(32)28-20-13-10-17(26)15-19(20)24-27-21-6-4-5-7-22(21)33-24/h4-13,15H,2-3,14H2,1H3,(H2,28,29,30,32)